(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C27H24O4S — CID 78322381

IUPAC(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H24O4S/c1-27(2,3)22-7-5-4-6-20(22)26-25(21-14-11-18(28)16-23(21)32-26)31-19-12-8-17(9-13-19)10-15-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b15-10+
InChIKeySCTQLYQZCBUULH-XNTDXEJSSA-N
MW444.55 g/mol
LogP7.46
Rot. Bonds5

About (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78322381) has the molecular formula C27H24O4S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78322381
Molecular FormulaC27H24O4S
Molecular Weight444.55 g/mol
Exact Mass444.14
IUPAC Name(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H24O4S/c1-27(2,3)22-7-5-4-6-20(22)26-25(21-14-11-18(28)16-23(21)32-26)31-19-12-8-17(9-13-19)10-15-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b15-10+
InChIKeySCTQLYQZCBUULH-XNTDXEJSSA-N
XLogP7.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78322381) is (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is SCTQLYQZCBUULH-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H24O4S/c1-27(2,3)22-7-5-4-6-20(22)26-25(21-14-11-18(28)16-23(21)32-26)31-19-12-8-17(9-13-19)10-15-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b15-10+.
What are the key properties of (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 444.55 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78322381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).